HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
α,α,α-Trifluor-p-toluylsure
PTF · P-TRIFLUOROMETHYLBENZOIC ACID · PTF-BOA · C 71640 · CF3-C6H4-COOH · p-benzoic Acid · RARECHEM AL BO 0066 · TIMTEC-BB SBB008571
Identifikatoren & physikalische Daten
| CAS No. | 455-24-3 |
|---|---|
| Summenformel | C8H5F3O2 |
| Durchschnittliche Molmasse | 190,12 g/mol |
| Monoisotopische Masse | 190,02416388 g/mol |
| SMILES | O=C(O)c1ccc(C(F)(F)F)cc1 |
| InChIKey | SWKPKONEIZGROQ-UHFFFAOYSA-N |
| PubChem CID | 9966 |
| ChEMBL | CHEMBL443234 |
| ChEBI | CHEBI:60696 |
| EC No. | 207-242-8 |
| DTXSID | DTXSID0060018 |
| Lokaler Name | α,α,α-Trifluor-p-toluylsure |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 192 |
| Schmelzpunkt | 219-220 °C(lit.) |
| Siedepunkt | 247°C 753mm |
| Dichte | 1.3173 (estimate) |
| Flammpunkt | 247°C/753mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 3.69±0.10(Predicted) |
| Aggregatzustand | Fine Crystalline Powder |
| Farbe | White to slight gray |
| Löslichkeit | Soluble in water. |
| BRN | 2049241 |
| InChI | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13) |
| InChIKey | SWKPKONEIZGROQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(C(F)(F)F)C=C1 |
| CAS Datenbank | 455-24-3(CAS DataBase Reference) |
| NIST chemische Informationen | «ALPHA»,«alpha»,«alpha»-trifluoro-p-toluic acid(455-24-3) |
| EPA chemische Informationen | Benzoic acid, 4-(trifluoromethyl)- (455-24-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37-24/25 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Trifluoromethyl)benzoic acid was used in the synthesis of salicylanilide 4-(trifluoromethyl)benzoates viaN,N-dicyclohexylcarbodiimide coupling in dry N,N-dimethylformamide. It was used as internal standard during the ultra trace analysis of fluorinated aromatic carboxylic acids by GC/MS method.